1. IR and Raman spectra of N2H2
See the experimental spectrum at:
Consider the cis, trans and iso conformers; use the correct symmetry for each conformer
B3LYP/6-31G(d) Use MP2/cc-pVDZ for SP on optimized conformers
Calculate IR and Raman spectra; express the normal modes using the internal coordinates; use scaling factors from:
Freq(Intmodes)
Calculate IR and Raman spectra for the deuterium-substituted molecule
Freq(Readiso)
0 1
molecule specification
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(temperature and pressure) 14 2
Calculate the anharmonic vibrational spectrum
Freq(anharm)